The Royal Society

Supplementary material from "Non-adiabatic effects in the H+3 spectrum"

Posted on 2019-06-18 - 14:21
The effect of non-adiabatic coupling on the computed rovibrational energy levels amounts to about 2 cm−1 for H+3 and must be included in high-accuracy calculations. Different strategies to obtain the corresponding energy shifts are reviewed in the article. A promising way is to introduce effective vibrational reduced masses that depend on the nuclear configuration. A new empirical method which uses the stockholder atoms-in-molecules approach to this effect is presented and applied to H+3. Furthermore, a highly accurate potential energy surface for the D+3 isotopologue, which includes relativistic and leading QED terms, is constructed and used to analyse the observed rovibrational frequencies for this molecule. Accurate band origins are obtained that improve existing data.This article is part of the discussion meeting issue ‘Advances in hydrogen molecular ions: H+3, H+5 and beyond’.


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Philosophical Transactions of the Royal Society A: Mathematical, Physical & Engineering Sciences


Paulo H. R. Amaral
Monika Stanke
Ludwik Adamowicz
Leonardo G. Diniz
José R. Mohallem
Alexander Alijah
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